2-[1-(6-tert-butyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C19H29BO2 — CID 144953354

IUPAC2-[1-(6-tert-butyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC=C(B1OC(C)(C)C(C)(C)O1)C1=CC2CC2(C(C)(C)C)C=C1
InChIInChI=1S/C19H29BO2/c1-13(20-21-17(5,6)18(7,8)22-20)14-9-10-19(16(2,3)4)12-15(19)11-14/h9-11,15H,1,12H2,2-8H3
InChIKeyOTKVXJOPYFAVBY-UHFFFAOYSA-N
MW300.25 g/mol
LogP4.72
Rot. Bonds2

About 2-[1-(6-tert-butyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[1-(6-tert-butyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 144953354) has the molecular formula C19H29BO2 and a molecular weight of 300.25 g/mol. Its IUPAC name is 2-[1-(6-tert-butyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[1-(6-tert-butyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID144953354
Molecular FormulaC19H29BO2
Molecular Weight300.25 g/mol
Exact Mass300.23
IUPAC Name2-[1-(6-tert-butyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC=C(B1OC(C)(C)C(C)(C)O1)C1=CC2CC2(C(C)(C)C)C=C1
InChIInChI=1S/C19H29BO2/c1-13(20-21-17(5,6)18(7,8)22-20)14-9-10-19(16(2,3)4)12-15(19)11-14/h9-11,15H,1,12H2,2-8H3
InChIKeyOTKVXJOPYFAVBY-UHFFFAOYSA-N
XLogP4.72
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.25
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-(4-tert-Butylcyclohex-1-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 15486605
4,4,5,5-Tetramethyl-2-(spiro[2.5]oct-5-en-6-yl)-1,3,2-dioxaborolane
CID 23142541
2-[6-[1-(Difluoromethyl)cyclopropyl]cyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 175732026
2-((6E,10E)-9-cyclopropyl-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 101043901
2-[(2E,4E)-5-cyclohexylpenta-2,4-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 139124851
4,4,5,5-tetramethyl-2-[(E)-5,7,7-trimethyloct-2-enyl]-1,3,2-dioxaborolane
CID 164673329
4,4,5,5-tetramethyl-2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-1,3,2-dioxaborolane
CID 102442726
2-(7,7-Dimethyl-2-bicyclo[4.1.0]hept-2-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 59238853
2-(4-Cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 68405033
2-[(1S)-7,7-dimethyl-2-bicyclo[4.1.0]hept-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 69053043
4,4,5,5-Tetramethyl-2-[4-(1-propylcyclobutyl)cyclohepta-1,3,5-trien-1-yl]-1,3,2-dioxaborolane
CID 91036906
2-(5-Cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123549094

Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-tert-butyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[1-(6-tert-butyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 144953354) is 2-[1-(6-tert-butyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[1-(6-tert-butyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[1-(6-tert-butyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is C=C(B1OC(C)(C)C(C)(C)O1)C1=CC2CC2(C(C)(C)C)C=C1.
What is the InChIKey of 2-[1-(6-tert-butyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is OTKVXJOPYFAVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BO2/c1-13(20-21-17(5,6)18(7,8)22-20)14-9-10-19(16(2,3)4)12-15(19)11-14/h9-11,15H,1,12H2,2-8H3.
What are the key properties of 2-[1-(6-tert-butyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[1-(6-tert-butyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 300.25 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-tert-butyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 144953354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).